Nonlinear optical properties of organic molecules: a theoretical study with semi-empirical methods

1988 ◽  
Vol 175 ◽  
pp. 159-164 ◽  
Author(s):  
J. Hutter ◽  
G. Wagnière
Keyword(s):  
Optical Properties ◽  
Nonlinear Optical ◽  
Organic Molecules ◽  
Theoretical Study ◽  
Nonlinear Optical Properties ◽  
Empirical Methods ◽  
Semi Empirical

NONLINEAR OPTICAL PROPERTIES OF NOVEL AND EFFECTIVE H-SHAPED CHROMOPHORES CONTAINING THREE PARALLEL AND NON-CONJUGATED D-π-A UNITS

2011 ◽  
Vol 20 (03) ◽  
pp. 327-339 ◽  
Author(s):  
CHAO-ZHI ZHANG ◽  
HUI CAO ◽  
ZHAO-BING GUO
Keyword(s):  
Optical Properties ◽  
Nonlinear Optical ◽  
Nonlinear Optical Properties ◽  
Optical Transparency ◽  
Steric Repulsion ◽  
Empirical Methods ◽  
Semi Empirical

H-shaped chromophores containing three parallel non-conjugated D-π-A units are effective chromophores with high hyperpolarizability and good optical transparency. The semi-empirical methods ZINDO, AM1, MNDO and PM3 were employed to study the effect of strength of acceptors and donors, and steric repulsion between substituents on static first hyperpolarizabilities (β0) and enhancements of β0 of the H-shaped chromophores. The results show that the H-shaped chromophore would exhibit the largest β0 and/or the largest enhancement of β0 of the chromophore when combination of a donor (D) and an acceptor (A) in a D-π-A unit is suitable.

Second-order nonlinear optical properties of two chalcone derivatives: insights from sum-over-states

2021 ◽  
Author(s):  
Jean Custodio ◽  
Giulio Demetrius Creazo d'Oliveira ◽  
Fernando Gotardo ◽  
Leandro Cocca ◽  
Leonardo De Boni ◽  
...  
Keyword(s):  
Optical Properties ◽  
Nonlinear Optical ◽  
Theoretical Study ◽  
Second Order ◽  
Nonlinear Optical Properties ◽  
Chalcone Derivatives

In the following study, a combined experimental and theoretical study of the nonlinear optical properties (NLO) of two chalcone derivatives, (E)-3-(2-methoxyphenyl)-1-(2-(phenylsulfonylamine)phenyl)prop-2-en-1-one (MPSP) and (E)-3-(3-nitrophenyl)-1-(2-(phenylsulfonylamine)phenyl)prop-2-en-1-one (NPSP) in DMSO is reported. Single...

Theoretical study on the nonlinear optical properties of MX-chain

1994 ◽  
Author(s):  
Z. Shuai ◽  
J.M. Toussaint ◽  
J.L. Bredas ◽  
A. Saxena ◽  
A.R. Bishop
Keyword(s):  
Optical Properties ◽  
Nonlinear Optical ◽  
Theoretical Study ◽  
Nonlinear Optical Properties

scholarly journals Theoretical Study of Effect of the Number of N,N-dimethyl-4-nitroaniline Units in Novel “Parallel Connection” Chromophores on Its Nonlinear Optical Properties

2012 ◽  
Vol 2012 ◽  
pp. 1-8 ◽  
Author(s):  
Chao-Zhi Zhang ◽  
Hui Cao ◽  
Zhao-Bing Guo
Keyword(s):  
Optical Properties ◽  
Absorption Maximum ◽  
Nonlinear Optical ◽  
Theoretical Study ◽  
Semiempirical Method ◽  
Nonlinear Optical Properties ◽  
Optical Transparency ◽  
First Hyperpolarizability ◽  
Parallel Connection

Design of “parallel connection” chromophores could give a way of acquiring effective chromophores. The semiempirical method ZINDO was employed to study relationship between static first hyperpolarizabilities of “parallel connection” chromophores and the number of parallel nonconjugated N,N-dimethyl-4-nitroaniline (DMNA) units in the chromophore. The results show that the chromophore containing three parallel non-conjugated DMNA units exhibits the highest static first hyperpolarizability, which is 1.8 times that of chromophore DMNA. However, static first hyperpolarizabilities of the chromophores containing four or five DMNA units are very small. The absorption maximum wavelength (λmax) of “parallel connection” chromophores is remarkably shorter (34.9 nm–38.1 nm) than that of 1DMNA. Therefore, the “parallel connection” chromophore containing three DMNA units would be an effective chromophore with a large first hyperpolarizability and a good optical transparency. It could give a useful suggestion for designing effective chromophores containing parallel non-conjugated D-π-A units.

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